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OCTA is an integrated simulation system
for soft materials developed by the joint project of industry and academia
funded by Ministry of Economy, Trade and Industry(METI), Japan. The objective
of the project is to bridge microstructural (or molecular) characteristics of
soft materials with their material characteristics by simulation and
modeling. This objective was quite challenging.
Soft materials are made of complex molecules consisting of millions of
atoms, having internal structures at many levels, and exhibiting complex
responses over time scales ranging from nano-seconds to years. Theoretical
models for soft materials are quite diverse: atomistic models, coarse-grained
models, continuum models, and other hybrid models have been proposed to deal
with mesoscopic phenomena of soft materials. They are based on different
physical concepts and have disparate data structures. Our task was to
construct a simulation system by integrating such diverse models. This is the
so called multi-scale, multi-physics problem in computational science and
engineering.
In this project, we tried to solve this problem by relying on the power
brought by the collaboration of human beings. Rather than producing a
software package dedicated to do a limited number of physical problems, we
focused our attention on constructing a system which can grow in the future.
OCTA consists of four simulation engines(COGNAC, PASTA, SUSHI, MUFFIN)
and a simulation platform (GOURMET). The simulation engines can carry out the
simulations of molecular dynamics, reptation dynamics, interfacial dynamics,
gel dynamics, two-fluid dynamics etc, and the simulation platform gives a
common graphical user interface to all engines, providing an environment for
various engines to work together.
In Japanese, the word "OCTA" means growth for future. OCTA is
by no means complete: to cover the whole area in soft materials, engines need
to be enhanced and the platform needs to be brushed up. We paid special
attention to make the system customizable and expandable, so that the system
can grow on its own. We very much hope that the system is useful for your
research, and welcome any comments you have regarding the system.
Masao Doi
Project Leader, Nagoya University
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